6-methyl-5-[(E)-N-{3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 199156
• Molecular Formular: C27H25N5O2
• Molecular Mass: 451.5197
• Monoisotopic Mass: 451.20082507
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)/C=N/N1Cc2c(N=C1)c1c([nH]2)cccc1
• Canonical SMILES: O=c1oc2c(c(c1/C=N/N1C=Nc3c(C1)[nH]c1c3cccc1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+
• InChIKey: DAYJBBFZUPKXCG-VFLNYLIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[(E)-N-{3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 6-methyl-5-[(E)-N-{4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164255066
• PubChem CID: 6874071

CALCULATED PROPERTIES

• Acid pKa: 12.774139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0121236
• LogD (pH = 7.4): 4.0181985
• Log P: 4.0182776
• Molar Refractivity: 134.8227 cm^3
• Polarizability: 50.28188 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds